THE EFFECT OF WATER MOLECULES ON HEADGROUP ORIENTATION AND SELF-ASSEMBLY PROPERTIES OF NON-COVALENTLY TEMPLATED PHOSPHOLIPIDS.

Simulations of various hydration levels of lamellar phase 23:2 Diyne PC were performed, and subsequent, serial docking simulations of a tyrosine monomer were replicated for each system in both hydrated and dehydrated states.<br>The goal was to evaluate how hydration impacts self-assembly and crystallization on the surface, and<br>whether or not these simulations, when run sequentially, could determine the answer. It was discovered that hydrated and dehydrated surfaces behave differently, and that<br>headgroup orientation plays a role in the initial docking and self-assembly process of the tyrosine monomer. It was also determined that potential energy as a sole metric<br>for determining whether or not a specific conformation of intermolecular orientation is not entirely useful, and docking scores are likely useful metrics in discriminating between conformations with identical potential energy values. <br>